#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:14:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179368 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/65/4326545.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4326545
loop_
_publ_author_name
'Timothy J. Boyle'
'Leigh Anna M. Steele'
'Alia M. Saad'
'Mark A. Rodriguez'
'Todd M. Alam'
'Sarah K. McIntyre'
_publ_section_title
;
 Structural Diversity in a Series of Alkyl-Substituted Cesium Aryloxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10363
_journal_page_last               10370
_journal_paper_doi               10.1021/ic201438s
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C24 H27 Cs3 O3'
_chemical_formula_weight         762.19
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.988(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.596(3)
_cell_length_b                   10.7838(15)
_cell_length_c                   12.9491(18)
_cell_measurement_temperature    173(2)
_cell_volume                     2602.6(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0274
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9450
_diffrn_reflns_theta_full        25.26
_diffrn_reflns_theta_max         25.26
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    4.200
_exptl_absorpt_correction_T_max  0.260
_exptl_absorpt_correction_T_min  0.112
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.945
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.554
_exptl_crystal_size_mid          0.467
_exptl_crystal_size_min          0.321
_refine_diff_density_max         0.817
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.021(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4671
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0165
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0188P)²+2.0251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0414
_reflns_number_gt                4646
_reflns_number_total             4671
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201438s_si_001_4.cif
_cod_data_source_block           10ag032s
_cod_database_code               4326545
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cs1 Cs 0.884101(11) 0.044859(19) 0.969700(17) 0.03252(6) Uani 1 1 d .
Cs2 Cs 0.656039(11) -0.044099(19) 0.868473(16) 0.03105(6) Uani 1 1 d .
Cs3 Cs 0.835223(11) 0.279243(19) 0.58420(2) 0.03969(7) Uani 1 1 d .
O1 O 0.98171(14) 0.1446(3) 0.8547(2) 0.0382(6) Uani 1 1 d .
O2 O 0.78642(13) 0.2384(2) 0.9999(2) 0.0354(6) Uani 1 1 d .
O3 O 0.74516(15) 0.4854(3) 0.2628(2) 0.0390(6) Uani 1 1 d .
C1 C 0.98723(17) 0.2409(3) 0.7988(3) 0.0297(8) Uani 1 1 d .
C2 C 0.95878(18) 0.3580(3) 0.8151(3) 0.0310(7) Uani 1 1 d .
C3 C 0.96399(18) 0.4603(4) 0.7532(3) 0.0388(8) Uani 1 1 d .
C4 C 0.99395(19) 0.4513(4) 0.6688(3) 0.0433(9) Uani 1 1 d .
C5 C 1.0216(2) 0.3371(4) 0.6520(3) 0.0396(9) Uani 1 1 d .
C6 C 1.02026(18) 0.2325(4) 0.7138(3) 0.0324(8) Uani 1 1 d .
C7 C 1.0504(3) 0.1101(5) 0.6944(4) 0.0541(11) Uani 1 1 d .
H7A H 1.0639 0.1145 0.6277 0.081 Uiso 1 1 calc .
H7B H 1.0141 0.0453 0.6870 0.081 Uiso 1 1 calc .
H7C H 1.0928 0.0906 0.7558 0.081 Uiso 1 1 calc .
C8 C 0.9202(2) 0.3676(5) 0.9002(4) 0.0493(10) Uani 1 1 d .
H8 H 0.8722 0.3749 0.8439 0.059 Uiso 1 1 calc R
C9 C 0.71764(18) 0.2445(3) 0.9706(3) 0.0284(7) Uani 1 1 d .
C10 C 0.67726(19) 0.2859(3) 0.8640(3) 0.0312(7) Uani 1 1 d .
C11 C 0.6027(2) 0.2890(4) 0.8318(3) 0.0380(8) Uani 1 1 d .
C12 C 0.5654(2) 0.2520(4) 0.9018(4) 0.0419(10) Uani 1 1 d .
C13 C 0.6025(2) 0.2136(4) 1.0055(3) 0.0375(8) Uani 1 1 d .
C14 C 0.67716(19) 0.2113(3) 1.0424(3) 0.0315(7) Uani 1 1 d .
C15 C 0.7179(2) 0.1692(4) 1.1548(3) 0.0432(9) Uani 1 1 d .
H15A H 0.7416 0.2406 1.1980 0.065 Uiso 1 1 calc .
H15B H 0.7542 0.1082 1.1511 0.065 Uiso 1 1 calc .
H15C H 0.6847 0.1313 1.1887 0.065 Uiso 1 1 calc .
H20 H 0.7248 0.5448 0.6294 0.065 Uiso 1 1 d .
H3 H 0.9387 0.5303 0.7626 0.065 Uiso 1 1 d .
H19 H 0.8234 0.6102 0.5936 0.065 Uiso 1 1 d .
H12 H 0.5100 0.2574 0.8789 0.065 Uiso 1 1 d .
H21 H 0.6323 0.4489 0.5055 0.065 Uiso 1 1 d .
H5 H 1.0354 0.3233 0.5940 0.065 Uiso 1 1 d .
H4 H 0.9938 0.5249 0.6334 0.065 Uiso 1 1 d .
H11 H 0.5812 0.3028 0.7581 0.065 Uiso 1 1 d .
H13 H 0.5798 0.1837 1.0538 0.065 Uiso 1 1 d .
H8A H 0.9455 0.3095 0.9644 0.065 Uiso 1 1 d .
H8B H 0.9099 0.4538 0.9087 0.065 Uiso 1 1 d .
H23A H 0.5734 0.3991 0.3144 0.065 Uiso 1 1 d .
H23B H 0.6303 0.2990 0.2988 0.065 Uiso 1 1 d .
H23C H 0.5889 0.4429 0.2465 0.065 Uiso 1 1 d .
C16 C 0.7181(2) 0.3220(4) 0.7885(3) 0.0430(9) Uani 1 1 d .
H16A H 0.7412 0.2484 0.7698 0.064 Uiso 1 1 calc .
H16B H 0.7547 0.3833 0.8238 0.064 Uiso 1 1 calc .
H16C H 0.6851 0.3578 0.7223 0.064 Uiso 1 1 calc .
C17 C 0.74026(19) 0.4974(3) 0.3586(3) 0.0287(7) Uani 1 1 d .
C18 C 0.79449(18) 0.5579(3) 0.4442(3) 0.0313(7) Uani 1 1 d .
C19 C 0.7866(2) 0.5750(3) 0.5461(3) 0.0351(8) Uani 1 1 d .
C20 C 0.7264(2) 0.5331(4) 0.5706(3) 0.0387(8) Uani 1 1 d .
C21 C 0.6737(2) 0.4705(4) 0.4904(3) 0.0350(8) Uani 1 1 d .
C22 C 0.67905(18) 0.4531(4) 0.3869(3) 0.0311(7) Uani 1 1 d .
C23 C 0.6199(2) 0.3887(4) 0.3006(3) 0.0392(9) Uani 1 1 d .
C24 C 0.8620(2) 0.6002(4) 0.4216(3) 0.0423(9) Uani 1 1 d .
H24A H 0.8875 0.6597 0.4773 0.064 Uiso 1 1 calc .
H24B H 0.8493 0.6397 0.3500 0.064 Uiso 1 1 calc .
H24C H 0.8929 0.5284 0.4228 0.064 Uiso 1 1 calc .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Cs1 O1 110.92(7) . .
O2 Cs1 O1 95.51(7) . 2_757
O1 Cs1 O1 73.07(9) . 2_757
O2 Cs1 O3 84.99(7) . 4_646
O1 Cs1 O3 92.53(7) . 4_646
O1 Cs1 O3 164.81(7) 2_757 4_646
O2 Cs1 C12 131.70(8) . 4_647
O1 Cs1 C12 115.27(8) . 4_647
O1 Cs1 C12 85.10(8) 2_757 4_647
O3 Cs1 C12 105.93(8) 4_646 4_647
O2 Cs1 C13 136.69(8) . 4_647
O1 Cs1 C13 111.43(8) . 4_647
O1 Cs1 C13 104.98(9) 2_757 4_647
O3 Cs1 C13 84.50(8) 4_646 4_647
C12 Cs1 C13 22.21(9) 4_647 4_647
O2 Cs1 C8 63.11(8) . .
O1 Cs1 C8 48.57(8) . .
O1 Cs1 C8 70.72(9) 2_757 .
O3 Cs1 C8 96.27(8) 4_646 .
C12 Cs1 C8 153.71(9) 4_647 .
C13 Cs1 C8 159.97(8) 4_647 .
O2 Cs1 C11 110.08(8) . 4_647
O1 Cs1 C11 134.20(8) . 4_647
O1 Cs1 C11 83.59(8) 2_757 4_647
O3 Cs1 C11 110.56(7) 4_646 4_647
C12 Cs1 C11 21.79(9) 4_647 4_647
C13 Cs1 C11 38.13(8) 4_647 4_647
C8 Cs1 C11 151.98(9) . 4_647
O2 Cs1 C14 118.02(7) . 4_647
O1 Cs1 C14 124.77(8) . 4_647
O1 Cs1 C14 123.30(8) 2_757 4_647
O3 Cs1 C14 68.76(7) 4_646 4_647
C12 Cs1 C14 38.28(9) 4_647 4_647
C13 Cs1 C14 21.58(8) 4_647 4_647
C8 Cs1 C14 164.30(9) . 4_647
C11 Cs1 C14 43.72(8) 4_647 4_647
O2 Cs1 C23 126.76(8) . 4_646
O1 Cs1 C23 62.55(8) . 4_646
O1 Cs1 C23 126.37(7) 2_757 4_646
O3 Cs1 C23 45.80(7) 4_646 4_646
C12 Cs1 C23 87.82(9) 4_647 4_646
C13 Cs1 C23 68.14(9) 4_647 4_646
C8 Cs1 C23 98.10(9) . 4_646
C11 Cs1 C23 106.26(9) 4_647 4_646
C14 Cs1 C23 68.30(8) 4_647 4_646
O2 Cs1 C1 78.77(7) . 2_757
O1 Cs1 C1 79.90(8) . 2_757
O1 Cs1 C1 16.75(7) 2_757 2_757
O3 Cs1 C1 158.14(7) 4_646 2_757
C12 Cs1 C1 95.81(9) 4_647 2_757
C13 Cs1 C1 117.36(9) 4_647 2_757
C8 Cs1 C1 63.35(9) . 2_757
C11 Cs1 C1 88.88(8) 4_647 2_757
C14 Cs1 C1 132.13(8) 4_647 2_757
C23 Cs1 C1 139.63(7) 4_646 2_757
O2 Cs1 C9 14.20(7) . .
O1 Cs1 C9 118.02(7) . .
O1 Cs1 C9 109.09(7) 2_757 .
O3 Cs1 C9 73.00(7) 4_646 .
C12 Cs1 C9 126.70(8) 4_647 .
C13 Cs1 C9 125.85(8) 4_647 .
C8 Cs1 C9 72.93(8) . .
C11 Cs1 C9 106.61(8) 4_647 .
C14 Cs1 C9 105.63(7) 4_647 .
C23 Cs1 C9 117.32(8) 4_646 .
C1 Cs1 C9 92.36(7) 2_757 .
O2 Cs1 H8A 67.9 . .
O1 Cs1 H8A 48.8 . .
O1 Cs1 H8A 56.6 2_757 .
O3 Cs1 H8A 110.3 4_646 .
C12 Cs1 H8A 140.4 4_647 .
C13 Cs1 H8A 153.9 4_647 .
C8 Cs1 H8A 14.2 . .
C11 Cs1 H8A 138.7 4_647 .
C14 Cs1 H8A 173.5 4_647 .
C23 Cs1 H8A 106.3 4_646 .
C1 Cs1 H8A 49.8 2_757 .
C9 Cs1 H8A 79.8 . .
O2 Cs2 O3 102.63(7) 4_647 4_646
O2 Cs2 C4 122.11(9) 4_647 3_445
O3 Cs2 C4 100.77(9) 4_646 3_445
O2 Cs2 C5 103.70(9) 4_647 3_445
O3 Cs2 C5 92.53(8) 4_646 3_445
C4 Cs2 C5 23.35(11) 3_445 3_445
O2 Cs2 C9 118.39(8) 4_647 .
O3 Cs2 C9 84.82(8) 4_646 .
C4 Cs2 C9 115.85(10) 3_445 .
C5 Cs2 C9 137.41(10) 3_445 .
O2 Cs2 C14 108.04(8) 4_647 .
O3 Cs2 C14 108.44(8) 4_646 .
C4 Cs2 C14 113.28(10) 3_445 .
C5 Cs2 C14 136.44(9) 3_445 .
C9 Cs2 C14 23.91(8) . .
O2 Cs2 C9 20.20(7) 4_647 4_647
O3 Cs2 C9 86.83(8) 4_646 4_647
C4 Cs2 C9 138.97(10) 3_445 4_647
C5 Cs2 C9 117.40(10) 3_445 4_647
C9 Cs2 C9 104.92(3) . 4_647
C14 Cs2 C9 101.90(8) . 4_647
O2 Cs2 C10 141.50(8) 4_647 .
O3 Cs2 C10 77.55(8) 4_646 .
C4 Cs2 C10 95.01(9) 3_445 .
C5 Cs2 C10 114.79(9) 3_445 .
C9 Cs2 C10 23.42(8) . .
C14 Cs2 C10 40.37(8) . .
C9 Cs2 C10 125.90(8) 4_647 .
O2 Cs2 C3 114.83(8) 4_647 3_445
O3 Cs2 C3 123.12(8) 4_646 3_445
C4 Cs2 C3 22.75(9) 3_445 3_445
C5 Cs2 C3 39.47(9) 3_445 3_445
C9 Cs2 C3 110.15(9) . 3_445
C14 Cs2 C3 99.05(9) . 3_445
C9 Cs2 C3 134.95(9) 4_647 3_445
C10 Cs2 C3 95.27(9) . 3_445
O2 Cs2 C13 116.72(8) 4_647 .
O3 Cs2 C13 122.55(8) 4_646 .
C4 Cs2 C13 92.26(10) 3_445 .
C5 Cs2 C13 114.79(10) 3_445 .
C9 Cs2 C13 40.55(8) . .
C14 Cs2 C13 22.46(8) . .
C9 Cs2 C13 117.54(9) 4_647 .
C10 Cs2 C13 45.49(8) . .
C3 Cs2 C13 76.63(9) 3_445 .
O2 Cs2 C6 82.85(8) 4_647 3_445
O3 Cs2 C6 104.39(8) 4_646 3_445
C4 Cs2 C6 40.05(10) 3_445 3_445
C5 Cs2 C6 22.10(9) 3_445 3_445
C9 Cs2 C6 154.91(8) . 3_445
C14 Cs2 C6 141.76(8) . 3_445
C9 Cs2 C6 98.94(8) 4_647 3_445
C10 Cs2 C6 135.03(8) . 3_445
C3 Cs2 C6 45.26(9) 3_445 3_445
C13 Cs2 C6 119.84(8) . 3_445
O2 Cs2 C11 153.16(8) 4_647 .
O3 Cs2 C11 91.74(8) 4_646 .
C4 Cs2 C11 76.08(9) 3_445 .
C5 Cs2 C11 98.09(9) 3_445 .
C9 Cs2 C11 39.76(8) . .
C14 Cs2 C11 45.34(8) . .
C9 Cs2 C11 144.51(8) 4_647 .
C10 Cs2 C11 21.79(8) . .
C3 Cs2 C11 73.63(9) 3_445 .
C13 Cs2 C11 37.95(9) . .
C6 Cs2 C11 115.67(8) 3_445 .
C19 Cs3 C20 24.18(10) 4_646 4_646
C19 Cs3 C19 115.82(3) 4_646 .
C20 Cs3 C19 130.06(10) 4_646 .
C19 Cs3 C2 147.19(9) 4_646 .
C20 Cs3 C2 140.82(9) 4_646 .
C19 Cs3 C2 89.10(9) . .
C19 Cs3 C3 170.93(9) 4_646 .
C20 Cs3 C3 155.10(10) 4_646 .
C19 Cs3 C3 70.49(9) . .
C2 Cs3 C3 23.76(9) . .
C19 Cs3 C1 130.26(9) 4_646 .
C20 Cs3 C1 117.25(9) 4_646 .
C19 Cs3 C1 112.06(9) . .
C2 Cs3 C1 24.32(9) . .
C3 Cs3 C1 42.10(9) . .
C19 Cs3 C18 23.73(9) 4_646 4_646
C20 Cs3 C18 42.10(8) 4_646 4_646
C19 Cs3 C18 118.95(9) . 4_646
C2 Cs3 C18 125.81(9) . 4_646
C3 Cs3 C18 148.05(9) . 4_646
C1 Cs3 C18 115.80(9) . 4_646
C19 Cs3 C20 99.54(10) 4_646 .
C20 Cs3 C20 120.06(3) 4_646 .
C19 Cs3 C20 23.59(9) . .
C2 Cs3 C20 96.35(9) . .
C3 Cs3 C20 84.31(10) . .
C1 Cs3 C20 120.61(9) . .
C18 Cs3 C20 96.98(9) 4_646 .
C19 Cs3 C21 41.27(9) 4_646 4_646
C20 Cs3 C21 23.59(9) 4_646 4_646
C19 Cs3 C21 153.63(9) . 4_646
C2 Cs3 C21 117.22(9) . 4_646
C3 Cs3 C21 134.17(9) . 4_646
C1 Cs3 C21 93.85(9) . 4_646
C18 Cs3 C21 47.65(8) 4_646 4_646
C20 Cs3 C21 140.80(9) . 4_646
C19 Cs3 C18 107.28(9) 4_646 .
C20 Cs3 C18 113.24(9) 4_646 .
C19 Cs3 C18 23.43(9) . .
C2 Cs3 C18 103.57(9) . .
C3 Cs3 C18 81.04(9) . .
C1 Cs3 C18 122.14(9) . .
C18 Cs3 C18 120.26(3) 4_646 .
C20 Cs3 C18 41.05(8) . .
C21 Cs3 C18 134.74(9) 4_646 .
C19 Cs3 C4 161.29(10) 4_646 .
C20 Cs3 C4 137.43(10) 4_646 .
C19 Cs3 C4 73.95(10) . .
C2 Cs3 C4 41.56(9) . .
C3 Cs3 C4 23.28(10) . .
C1 Cs3 C4 48.75(9) . .
C18 Cs3 C4 164.46(9) 4_646 .
C20 Cs3 C4 94.07(10) . .
C21 Cs3 C4 124.24(10) 4_646 .
C18 Cs3 C4 75.11(9) . .
C19 Cs3 C6 128.45(9) 4_646 .
C20 Cs3 C6 107.56(10) 4_646 .
C19 Cs3 C6 114.41(9) . .
C2 Cs3 C6 41.66(8) . .
C3 Cs3 C6 47.69(9) . .
C1 Cs3 C6 23.89(8) . .
C18 Cs3 C6 124.83(9) 4_646 .
C20 Cs3 C6 131.86(9) . .
C21 Cs3 C6 87.21(9) 4_646 .
C18 Cs3 C6 114.12(9) . .
C4 Cs3 C6 40.77(9) . .
C1 O1 Cs1 138.9(2) . .
C1 O1 Cs1 119.6(2) . 2_757
Cs1 O1 Cs1 92.22(7) . 2_757
C9 O2 Cs2 108.2(2) . 4_657
C9 O2 Cs1 131.7(2) . .
Cs2 O2 Cs1 119.95(8) 4_657 .
C17 O3 Cs2 145.6(2) . 4_656
C17 O3 Cs1 126.2(2) . 4_656
Cs2 O3 Cs1 87.23(6) 4_656 4_656
O1 C1 C2 121.8(3) . .
O1 C1 C6 120.9(3) . .
C2 C1 C6 117.3(3) . .
O1 C1 Cs3 110.6(2) . .
C2 C1 Cs3 74.30(19) . .
C6 C1 Cs3 82.57(19) . .
O1 C1 Cs1 43.68(16) . 2_757
C2 C1 Cs1 124.0(2) . 2_757
C6 C1 Cs1 102.5(2) . 2_757
Cs3 C1 Cs1 152.60(11) . 2_757
O1 C1 Cs2 124.0(2) . 3
C2 C1 Cs2 77.39(19) . 3
C6 C1 Cs2 70.5(2) . 3
Cs3 C1 Cs2 125.40(10) . 3
Cs1 C1 Cs2 81.01(6) 2_757 3
C3 C2 C1 121.3(3) . .
C3 C2 C8 120.4(3) . .
C1 C2 C8 118.3(3) . .
C3 C2 Cs3 81.2(2) . .
C1 C2 Cs3 81.4(2) . .
C8 C2 Cs3 106.4(2) . .
C3 C2 Cs2 68.72(19) . 3
C1 C2 Cs2 81.53(19) . 3
C8 C2 Cs2 123.1(2) . 3
Cs3 C2 Cs2 129.97(10) . 3
C2 C3 C4 121.4(4) . .
C2 C3 Cs3 75.1(2) . .
C4 C3 Cs3 82.2(2) . .
C2 C3 Cs2 90.2(2) . 3
C4 C3 Cs2 71.6(2) . 3
Cs3 C3 Cs2 137.16(12) . 3
C2 C3 H3 115.6 . .
C4 C3 H3 121.9 . .
Cs3 C3 H3 103.3 . .
Cs2 C3 H3 119.2 3 .
C5 C4 C3 117.6(4) . .
C5 C4 Cs2 79.3(2) . 3
C3 C4 Cs2 85.7(2) . 3
C5 C4 Cs3 80.4(2) . .
C3 C4 Cs3 74.5(2) . .
Cs2 C4 Cs3 140.66(12) 3 .
C5 C4 H4 129.0 . .
C3 C4 H4 113.3 . .
Cs2 C4 H4 102.9 3 .
Cs3 C4 H4 116.0 . .
C6 C5 C4 123.5(3) . .
C6 C5 Cs2 88.8(2) . 3
C4 C5 Cs2 77.3(2) . 3
C6 C5 Cs3 78.3(2) . .
C4 C5 Cs3 76.8(2) . .
Cs2 C5 Cs3 137.61(11) 3 .
C6 C5 H5 114.7 . .
C4 C5 H5 121.2 . .
Cs2 C5 H5 113.3 3 .
Cs3 C5 H5 108.8 . .
C5 C6 C1 118.8(4) . .
C5 C6 C7 122.7(3) . .
C1 C6 C7 118.5(3) . .
C5 C6 Cs3 79.0(2) . .
C1 C6 Cs3 73.54(18) . .
C7 C6 Cs3 116.5(3) . .
C5 C6 Cs2 69.1(2) . 3
C1 C6 Cs2 87.9(2) . 3
C7 C6 Cs2 114.3(3) . 3
Cs3 C6 Cs2 128.87(11) . 3
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C2 C8 Cs1 106.6(3) . .
C2 C8 Cs2 168.1(3) . 4_657
Cs1 C8 Cs2 83.96(9) . 4_657
C2 C8 H8 92.5 . .
Cs1 C8 H8 92.5 . .
Cs2 C8 H8 92.5 4_657 .
C2 C8 H8A 108.5 . .
Cs1 C8 H8A 47.1 . .
Cs2 C8 H8A 74.4 4_657 .
H8 C8 H8A 137.9 . .
C2 C8 H8B 108.4 . .
Cs1 C8 H8B 144.4 . .
Cs2 C8 H8B 61.9 4_657 .
H8 C8 H8B 79.9 . .
H8A C8 H8B 123.8 . .
O2 C9 C10 121.2(3) . .
O2 C9 C14 122.2(3) . .
C10 C9 C14 116.6(3) . .
O2 C9 Cs2 106.1(2) . .
C10 C9 Cs2 83.6(2) . .
C14 C9 Cs2 79.98(19) . .
O2 C9 Cs2 51.58(17) . 4_657
C10 C9 Cs2 116.4(2) . 4_657
C14 C9 Cs2 101.8(2) . 4_657
Cs2 C9 Cs2 155.03(11) . 4_657
O2 C9 Cs1 34.15(16) . .
C10 C9 Cs1 112.4(2) . .
C14 C9 Cs1 119.4(2) . .
Cs2 C9 Cs1 72.28(6) . .
Cs2 C9 Cs1 85.63(7) 4_657 .
C11 C10 C9 120.8(3) . .
C11 C10 C16 121.5(3) . .
C9 C10 C16 117.6(3) . .
C11 C10 Cs2 84.9(2) . .
C9 C10 Cs2 73.01(19) . .
C16 C10 Cs2 110.9(2) . .
C12 C11 C10 120.9(3) . .
C12 C11 Cs1 72.6(2) . 4_657
C10 C11 Cs1 88.2(2) . 4_657
C12 C11 Cs2 79.8(2) . .
C10 C11 Cs2 73.3(2) . .
Cs1 C11 Cs2 131.95(11) 4_657 .
C12 C11 H11 123.7 . .
C10 C11 H11 114.4 . .
Cs1 C11 H11 120.2 4_657 .
Cs2 C11 H11 107.8 . .
C13 C12 C11 119.8(4) . .
C13 C12 Cs1 79.9(2) . 4_657
C11 C12 Cs1 85.6(2) . 4_657
C13 C12 Cs2 74.4(2) . .
C11 C12 Cs2 78.8(2) . .
Cs1 C12 Cs2 137.44(11) 4_657 .
C13 C12 H12 119.1 . .
C11 C12 H12 121.0 . .
Cs1 C12 H12 101.5 4_657 .
Cs2 C12 H12 120.6 . .
C12 C13 C14 121.5(3) . .
C12 C13 Cs1 77.9(2) . 4_657
C14 C13 Cs1 87.0(2) . 4_657
C12 C13 Cs2 84.1(2) . .
C14 C13 Cs2 73.8(2) . .
Cs1 C13 Cs2 141.56(11) 4_657 .
C12 C13 H13 122.9 . .
C14 C13 H13 115.6 . .
Cs1 C13 H13 108.8 4_657 .
Cs2 C13 H13 109.5 . .
C13 C14 C9 120.2(3) . .
C13 C14 C15 121.9(3) . .
C9 C14 C15 117.9(3) . .
C13 C14 Cs2 83.7(2) . .
C9 C14 Cs2 76.10(19) . .
C15 C14 Cs2 107.9(2) . .
C13 C14 Cs1 71.5(2) . 4_657
C9 C14 Cs1 88.2(2) . 4_657
C15 C14 Cs1 113.3(2) . 4_657
Cs2 C14 Cs1 138.51(11) . 4_657
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C10 C16 H16A 109.5 . .
C10 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C10 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
O3 C17 C18 122.4(3) . .
O3 C17 C22 122.1(3) . .
C18 C17 C22 115.6(3) . .
O3 C17 Cs3 116.6(2) . 4_656
C18 C17 Cs3 72.95(18) . 4_656
C22 C17 Cs3 78.3(2) . 4_656
O3 C17 Cs3 121.5(2) . .
C18 C17 Cs3 67.31(19) . .
C22 C17 Cs3 81.16(19) . .
Cs3 C17 Cs3 120.68(9) 4_656 .
C19 C18 C17 121.4(3) . .
C19 C18 C24 120.4(3) . .
C17 C18 C24 118.2(3) . .
C19 C18 Cs3 73.3(2) . 4_656
C17 C18 Cs3 83.44(19) . 4_656
C24 C18 Cs3 115.8(2) . 4_656
C19 C18 Cs3 72.1(2) . .
C17 C18 Cs3 90.3(2) . .
C24 C18 Cs3 106.7(2) . .
Cs3 C18 Cs3 134.65(10) 4_656 .
C20 C19 C18 121.8(3) . .
C20 C19 Cs3 78.6(2) . 4_656
C18 C19 Cs3 83.0(2) . 4_656
C20 C19 Cs3 83.0(2) . .
C18 C19 Cs3 84.4(2) . .
Cs3 C19 Cs3 147.69(12) 4_656 .
C20 C19 H19 123.6 . .
C18 C19 H19 114.6 . .
Cs3 C19 H19 112.2 4_656 .
Cs3 C19 H19 100.1 . .
C19 C20 C21 118.4(3) . .
C19 C20 Cs3 77.2(2) . 4_656
C21 C20 Cs3 83.7(2) . 4_656
C19 C20 Cs3 73.4(2) . .
C21 C20 Cs3 87.6(2) . .
Cs3 C20 Cs3 140.47(11) 4_656 .
C19 C20 H20 117.6 . .
C21 C20 H20 124.0 . .
Cs3 C20 H20 109.9 4_656 .
Cs3 C20 H20 106.9 . .
C22 C21 C20 121.7(3) . .
C22 C21 Cs3 82.7(2) . 4_656
C20 C21 Cs3 72.7(2) . 4_656
C22 C21 Cs3 85.9(2) . .
C20 C21 Cs3 70.1(2) . .
Cs3 C21 Cs3 126.88(11) 4_656 .
C22 C21 H21 120.3 . .
C20 C21 H21 117.7 . .
Cs3 C21 H21 109.3 4_656 .
Cs3 C21 H21 121.1 . .
C21 C22 C17 121.2(3) . .
C21 C22 C23 120.5(3) . .
C17 C22 C23 118.3(3) . .
C21 C22 Cs3 74.5(2) . 4_656
C17 C22 Cs3 78.3(2) . 4_656
C23 C22 Cs3 117.8(2) . 4_656
C21 C22 Cs3 72.8(2) . .
C17 C22 Cs3 76.97(19) . .
C23 C22 Cs3 122.9(2) . .
Cs3 C22 Cs3 119.21(10) 4_656 .
C22 C23 Cs1 105.5(2) . 4_656
C22 C23 H23A 110.7 . .
Cs1 C23 H23A 110.7 4_656 .
C22 C23 H23B 110.6 . .
Cs1 C23 H23B 110.6 4_656 .
H23A C23 H23B 108.8 . .
C22 C23 H23C 115.2 . .
Cs1 C23 H23C 41.4 4_656 .
H23A C23 H23C 69.8 . .
H23B C23 H23C 131.3 . .
C18 C24 H24A 109.5 . .
C18 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C18 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 O2 2.939(3) .
Cs1 O1 2.965(2) .
Cs1 O1 3.090(3) 2_757
Cs1 O3 3.344(3) 4_646
Cs1 C12 3.565(4) 4_647
Cs1 C13 3.589(4) 4_647
Cs1 C8 3.717(5) .
Cs1 C11 3.725(4) 4_647
Cs1 C14 3.780(4) 4_647
Cs1 C23 3.863(4) 4_646
Cs1 C1 3.891(3) 2_757
Cs1 C9 3.912(3) .
Cs1 H8A 3.1058 .
Cs2 O2 2.914(3) 4_647
Cs2 O3 2.962(2) 4_646
Cs2 C4 3.421(4) 3_445
Cs2 C5 3.446(4) 3_445
Cs2 C9 3.451(3) .
Cs2 C14 3.501(3) .
Cs2 C9 3.532(3) 4_647
Cs2 C10 3.586(4) .
Cs2 C3 3.595(3) 3_445
Cs2 C13 3.623(4) .
Cs2 C6 3.689(4) 3_445
Cs2 C11 3.730(4) .
Cs3 C19 3.303(4) 4_646
Cs3 C20 3.321(4) 4_646
Cs3 C19 3.322(4) .
Cs3 C2 3.324(3) .
Cs3 C3 3.400(4) .
Cs3 C1 3.414(3) .
Cs3 C18 3.423(3) 4_646
Cs3 C20 3.440(4) .
Cs3 C21 3.457(4) 4_646
Cs3 C18 3.473(4) .
Cs3 C4 3.495(4) .
Cs3 C6 3.530(3) .
O1 C1 1.289(4) .
O1 Cs1 3.090(3) 2_757
O2 C9 1.284(4) .
O2 Cs2 2.914(3) 4_657
O3 C17 1.281(4) .
O3 Cs2 2.962(2) 4_656
O3 Cs1 3.344(3) 4_656
C1 C2 1.422(5) .
C1 C6 1.442(5) .
C1 Cs1 3.891(3) 2_757
C1 Cs2 3.910(3) 3
C2 C3 1.386(5) .
C2 C8 1.521(5) .
C2 Cs2 3.858(3) 3
C3 C4 1.394(6) .
C3 Cs2 3.595(3) 3
C3 H3 0.9306 .
C4 C5 1.390(6) .
C4 Cs2 3.421(4) 3
C4 H4 0.9160 .
C5 C6 1.388(5) .
C5 Cs2 3.446(4) 3
C5 H5 0.8858 .
C6 C7 1.498(6) .
C6 Cs2 3.688(4) 3
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 Cs2 3.857(4) 4_657
C8 H8 1.0000 .
C8 H8A 1.0371 .
C8 H8B 0.9647 .
C9 C10 1.434(5) .
C9 C14 1.441(5) .
C9 Cs2 3.532(3) 4_657
C10 C11 1.390(5) .
C10 C16 1.493(5) .
C11 C12 1.387(6) .
C11 Cs1 3.725(4) 4_657
C11 H11 0.9284 .
C12 C13 1.378(6) .
C12 Cs1 3.565(4) 4_657
C12 H12 1.0355 .
C13 C14 1.392(5) .
C13 Cs1 3.589(4) 4_657
C13 H13 0.9291 .
C14 C15 1.498(5) .
C14 Cs1 3.780(4) 4_657
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.434(5) .
C17 C22 1.439(5) .
C17 Cs3 3.556(3) 4_656
C18 C19 1.387(5) .
C18 C24 1.511(5) .
C18 Cs3 3.423(3) 4_656
C19 C20 1.387(6) .
C19 Cs3 3.303(4) 4_656
C19 H19 0.8769 .
C20 C21 1.392(5) .
C20 Cs3 3.321(4) 4_656
C20 H20 0.7832 .
C21 C22 1.389(5) .
C21 Cs3 3.457(4) 4_656
C21 H21 0.9220 .
C22 C23 1.508(5) .
C22 Cs3 3.557(4) 4_656
C23 Cs1 3.862(4) 4_656
C23 H23A 0.9887 .
C23 H23B 0.9908 .
C23 H23C 0.9685 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
